CID 414613

Nsc61640

Structural Information

Molecular Formula
C14H12NO5
SMILES
C1=CC(=C[N+](=C1)CC(=O)C2=CC(=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C14H11NO5/c16-11-4-3-9(6-12(11)17)13(18)8-15-5-1-2-10(7-15)14(19)20/h1-7H,8H2,(H2-,16,17,18,19,20)/p+1
InChIKey
HHMRGMQYIUOKKV-UHFFFAOYSA-O
Compound name
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.07153 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07881 160.6
[M+Na]+ 297.06075 167.7
[M-H]- 273.06425 162.9
[M+NH4]+ 292.10535 172.7
[M+K]+ 313.03469 158.5
[M+H-H2O]+ 257.06879 155.7
[M+HCOO]- 319.06973 178.1
[M+CH3COO]- 333.08538 184.1
[M+Na-2H]- 295.04620 165.2
[M]+ 274.07098 158.9
[M]- 274.07208 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.